2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile

C45H23N5O — CID 140793883

About 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile

2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile (PubChem CID 140793883) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile
• PubChem CID: 140793883
• Molecular Formula: C45H23N5O
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.19
• IUPAC Name: 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(C#N)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C#N)c(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C45H23N5O/c1-48-29-18-19-33(41(24-29)49-37-14-6-2-10-30(37)31-11-3-7-15-38(31)49)36-22-28(26-47)40(23-27(36)25-46)50-39-16-8-4-12-32(39)34-20-21-43-44(45(34)50)35-13-5-9-17-42(35)51-43/h2-24H
• InChIKey: ATXZIVBSGLGUBR-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 74.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile?

The IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile (CID 140793883) is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile?

The canonical SMILES for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile is [C-]#[N+]c1ccc(-c2cc(C#N)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C#N)c(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile?

The InChIKey is ATXZIVBSGLGUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c1-48-29-18-19-33(41(24-29)49-37-14-6-2-10-30(37)31-11-3-7-15-38(31)49)36-22-28(26-47)40(23-27(36)25-46)50-39-16-8-4-12-32(39)34-20-21-43-44(45(34)50)35-13-5-9-17-42(35)51-43/h2-24H.

What are the key properties of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile?

2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile has a molecular weight of 649.71 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 140793883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).